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ASINEX-ZINC00794975

 MMsINC code: MMs00166582
Type: Tautomer
Formula: C21H19FN2O4
SMILES:   Fc1ccc(cc1)/C(/O)=C/1\C(N(CC2OCCC2)C(=O)C\1=O)c1cccnc1
InChI:   InChI=1/C21H19FN2O4/c22-15-7-5-13(6-8-15)19(25)17-18(14-3-1-9-23-11-14)24(21(27)20(17)26)12-16-4-2-10-28-16/h1,3,5-9,11,16,18,25H,2,4,10,12H2/b19-17+/t16-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.7063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.391 g/mol  logS: -3.59446  SlogP: 2.9169  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.151894  Sterimol/B1: 2.98374  Sterimol/B2: 3.46176  Sterimol/B3: 4.96611
  Sterimol/B4: 7.90399  Sterimol/L: 16.685 
 
 Surface and Volume Properties
  Accessible surface: 610.414  Positive charged surface: 395.682  Negative charged surface: 214.732  Volume: 345.75
  Hydrophobic surface: 498.547  Hydrophilic surface: 111.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00166580
ASINEX-ZINC00794975